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有機窒素化合物のためのベイジアン委員会の機械ベースの力場

Hyun Gyu Park1, Gi Beom Sim1, Jung Woon Yang1,2

  • 1Department of Energy Science, Sungkyunkwan University, Seobu-ro 2066, Suwon 16419, Republic of Korea.

The journal of physical chemistry. A
|August 23, 2025
PubMed
まとめ

機械学習力場 (MLFF) は,炭素-窒素-水素 (C-N-H) 化合物の効率的で正確なシミュレーションを提供します. 頑丈なベイジアン委員会マシン (RBCM) モデルは,有機分子に対する潜在エネルギー表面を正確に予測します.

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